1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium

C19H30N2O2+2 — CID 5175836

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
SMILESCC1CC[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C19H28N2O2/c1-15-4-10-21(11-5-15)17-6-8-20(9-7-17)13-16-2-3-18-19(12-16)23-14-22-18/h2-3,12,15,17H,4-11,13-14H2,1H3/p+2
InChIKeyFUYMIQWXQMLGDE-UHFFFAOYSA-P
MW318.46 g/mol
LogP0.28
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium (PubChem CID 5175836) has the molecular formula C19H30N2O2+2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
PubChem CID5175836
Molecular FormulaC19H30N2O2+2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
SMILESCC1CC[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C19H28N2O2/c1-15-4-10-21(11-5-15)17-6-8-20(9-7-17)13-16-2-3-18-19(12-16)23-14-22-18/h2-3,12,15,17H,4-11,13-14H2,1H3/p+2
InChIKeyFUYMIQWXQMLGDE-UHFFFAOYSA-P
XLogP0.28
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 3318626
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium (CID 5175836) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium is CC1CC[NH+](C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
The InChIKey is FUYMIQWXQMLGDE-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H28N2O2/c1-15-4-10-21(11-5-15)17-6-8-20(9-7-17)13-16-2-3-18-19(12-16)23-14-22-18/h2-3,12,15,17H,4-11,13-14H2,1H3/p+2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium has a molecular weight of 318.46 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium is sourced from PubChem (CID 5175836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).